Chem 3 Chloroperbenzoic Acid

Compound 23
  CheckMol                        TMF02:r0:m0
MF=C7H5ClO3 MW=172.57
 11 11  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4930   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3271   -2.2395   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2797   -2.2277   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3390   -3.7325   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2679   -3.7207   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6542   -4.4672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -4.4672   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6661   -5.9602   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -3.7088   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2848   -4.4435   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7  1  0  0  0  0
  5  8 02  0  1  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  8 01  0  1  0  0
M  END

(3-Chloroperbenzoic Acid)

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Chemical Name - (3-Chloroperbenzoic Acid)
Mol Weight - 172.567
Smiles - OOC(c1cccc(Cl)c1)=O

Property Name	Property Value
Mol Name	(3-Chloroperbenzoic Acid)
Molweight	172.567
Monoisotopic Mass	171.992722
Clogp	1.9528
Clogs	-2.69
H Acceptors	3
H Donors	1
Total Surface Area	122.78
Relative Psa	0.29435
Polar Surface Area	46.53
Druglikeness	-1.7675
Mutagenic	low
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Shape Index	0.63636
Molecular Flexibility	0.48491
Molecular Complexity	0.69315
Fragments	1
Non H Atoms	11
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	2
Smiles	OOC(c1cccc(Cl)c1)=O
InChIKey	InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H
InChI	NHQDETIJWKXCTC-UHFFFAOYSA-N

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(3-Chloroperbenzoic Acid)